2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

C23H32N6O2 — CID 111843969

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccnc(N2CCN(CC)CC2)c1
InChIInChI=1S/C23H32N6O2/c1-3-24-23(26-15-18-5-6-20-21(13-18)31-17-30-20)27-16-19-7-8-25-22(14-19)29-11-9-28(4-2)10-12-29/h5-8,13-14H,3-4,9-12,15-17H2,1-2H3,(H2,24,26,27)
InChIKeyZIRXDCFKAUXCCR-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.21
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111843969) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111843969
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccnc(N2CCN(CC)CC2)c1
InChIInChI=1S/C23H32N6O2/c1-3-24-23(26-15-18-5-6-20-21(13-18)31-17-30-20)27-16-19-7-8-25-22(14-19)29-11-9-28(4-2)10-12-29/h5-8,13-14H,3-4,9-12,15-17H2,1-2H3,(H2,24,26,27)
InChIKeyZIRXDCFKAUXCCR-UHFFFAOYSA-N
XLogP2.21
TPSA74.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 111998711
1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900037
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111845416
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-prop-2-ynylguanidine
CID 111848945
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111562426
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980659
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine
CID 111161809
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522534
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111845629
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111844642
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609451
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111354630

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (CID 111843969) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccnc(N2CCN(CC)CC2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is ZIRXDCFKAUXCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-3-24-23(26-15-18-5-6-20-21(13-18)31-17-30-20)27-16-19-7-8-25-22(14-19)29-11-9-28(4-2)10-12-29/h5-8,13-14H,3-4,9-12,15-17H2,1-2H3,(H2,24,26,27).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 424.55 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111843969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).